3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C27H39N3O3S — CID 23098510

IUPAC3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCOc1ccccc1CN(C(=S)Nc1cc(OC)ccc1OC)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H39N3O3S/c1-8-33-23-12-10-9-11-19(23)18-30(20-16-26(2,3)29-27(4,5)17-20)25(34)28-22-15-21(31-6)13-14-24(22)32-7/h9-15,20,29H,8,16-18H2,1-7H3,(H,28,34)
InChIKeyGUPAMZFUNVXUNP-UHFFFAOYSA-N
MW485.69 g/mol
LogP5.61
Rot. Bonds8

About 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 23098510) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID23098510
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC Name3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCOc1ccccc1CN(C(=S)Nc1cc(OC)ccc1OC)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H39N3O3S/c1-8-33-23-12-10-9-11-19(23)18-30(20-16-26(2,3)29-27(4,5)17-20)25(34)28-22-15-21(31-6)13-14-24(22)32-7/h9-15,20,29H,8,16-18H2,1-7H3,(H,28,34)
InChIKeyGUPAMZFUNVXUNP-UHFFFAOYSA-N
XLogP5.61
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17382517
3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371039
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
2-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 60513356
N'-(2,5-dimethoxyphenyl)-N-[2-(2-ethoxyphenyl)ethyl]propanediamide
CID 50981444
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3469414
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
N-[(2-ethoxyphenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338584
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3454817
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 23098510) is 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CCOc1ccccc1CN(C(=S)Nc1cc(OC)ccc1OC)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is GUPAMZFUNVXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-8-33-23-12-10-9-11-19(23)18-30(20-16-26(2,3)29-27(4,5)17-20)25(34)28-22-15-21(31-6)13-14-24(22)32-7/h9-15,20,29H,8,16-18H2,1-7H3,(H,28,34).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 485.69 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 23098510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).